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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2020	/ferrocene singl_BP86-D3	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.260138103; Eh
	1-Jun-2020	/w_cn5_oh_oh PBE0_T_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.0698582322; Eh
	1-Jun-2020	/w_cn4_o_oh2 PBE0_S	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	DFT	def2-TZVP	-590.2031128497; Eh
	1-Feb-2019	/fe_acac2trien model_c2_2a_bp_d3_tzvp_opt_tml	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2103.036161278; Eh
	30-Apr-2021	/models_type3/species_2b quartet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5794.14431289; Eh
	30-Apr-2021	/models_type3/species_1 doublet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5794.62867612; Eh
	4-Sep-2020	/cobaltocenium singl_BP86_water	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1770.175947587; Eh
	1-Jun-2020	/w_cn5_oh_oh2 PBE0_S_pentabpy_Tcorr	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization	U-DFT	def2-TZVP	-683.5304229162; Eh
	4-Sep-2020	/cobaltocenium singl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1770.098227621; Eh
	1-Feb-2019	/fe_tacn2 c2_5b_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2068.000232751; Eh

Results 61-70 of 267 (Search time: 0.001 seconds).